Structural analysis of WO3 -TeO2 glasses by neutron, high energy X-ray diffraction, reverse Monte Carlo simulations and XANES

Khanna, Atul; Fábián, Margit; Hirdesh, .; Krishna, P. S. R.; Benmore, Christopher J.; Kaur, Arshpreet; Kaur, Amandeep; Shinde, A. B.; Rajput, Parasmani; Jha, S. N.

doi:10.1016/j.jnoncrysol.2018.05.003

Structural analysis of WO₃ -TeO₂ glasses by neutron, high energy X-ray diffraction, reverse Monte Carlo simulations and XANES

Journal Article · Wed May 09 00:00:00 EDT 2018 · Journal of Non-Crystalline Solids

DOI:https://doi.org/10.1016/j.jnoncrysol.2018.05.003· OSTI ID:1480855

Khanna, Atul ^[1]; Fábián, Margit ^[2]; Hirdesh, . ^[3]; Krishna, P. S. R. ^[4]; Benmore, Christopher J. ^[5]; Kaur, Arshpreet ^[3]; Kaur, Amandeep ^[3]; Shinde, A. B. ^[4]; Rajput, Parasmani ^[6]; Jha, S. N. ^[6]

Guru Nanak Dev Univ., Amritsar (India). Dept. of Physics
Hungarian Academy of Sciences, Budapest (Hungary). Centre for Energy Research
Guru Nanak Dev Univ., Amritsar (India). Dept. of Physics
Bhabha Atomic Research Centre, Trombay, Mumbai (India). Solid State Physics Division
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Bhabha Atomic Research Centre, Trombay, Mumbai (India). Atomic & Molecular Physics Division

The structure of WO₃-TeO₂ glasses containing 15, 20 and 25 mol% WO₃ are studied by neutron diffraction (ND), high energy X-ray diffraction (XRD) and X-ray Absorption Near Edge spectroscopy (XANES). The short-range structural properties of glasses i.e. Te-O and W-O speciation, coordination number distributions, bond-lengths, and the O-Te-O, O-W-O and O-O-O bond angle distributions in the glass network are determined by the Reverse Monte Carlo (RMC) simulations of the ND and XRD data. RMC technique successfully determined all partial pair correlation functions and the coordination number distributions revealed that glass network consists predominantly of TeO₄ and WO₄ units with small amounts of triangular, penta and hexa co-ordinated units. The average W-O and Te-O bond lengths are in the ranges: 1.69-1.75 +/- 0.01 angstrom and 1.99-2.00 +/- 0.01 angstrom respectively. Both W-O and Te-O correlation peaks are asymmetrical, that indicate a distribution of their bond lengths in the respective structural units. The O-Te-O bond angle distribution has a peak at 107 +/- 2 degrees. Similarly the O-W-O bond angle distribution has a peak at 108 +/- 5 degrees. On increasing the WO3 concentration from 15 to 25 mol%, the average Te-O coordination number decreases from 3.80 to 3.61 +/- 0.02 due to the structural transformation: TeO₄→ TeO₃, similarly the W-O coordination also decreases and is in the range: 3.79-3.67 +/- 0.02. XANES studies found that the oxidation state of Te and W ions in the glasses are 4⁺ and 6⁺ respectively.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: Indian Institute Management, Indore; UGC DAE Consortium for Scientific Research - Kolkata Centre (India); USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1480855

Journal Information:: Journal of Non-Crystalline Solids, Journal Name: Journal of Non-Crystalline Solids Journal Issue: C Vol. 495; ISSN 0022-3093

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Structure of bismuth tellurite and bismuth niobium tellurite glasses and $Bi_{2}Te_{4}O_{11}$ anti-glass by high energy X-ray diffraction Gupta, Nupur; Khanna, Atul; Hirdesh, Hirdesh Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2020-01325	text	January 2020

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Related Subjects

36 MATERIALS SCIENCE
RMC simulations
XANES
neutron and high energy x-ray diffraction
short-range structure
tellurite glasses